GENERAL INFO

Title: 000237789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -670.629326281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2660 -2.0078 0.0008 2.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9595 -76.8352 -88.5491 4.6472 11.3944 1.5414

JOB |

Energies

Energy Value Units
SCF Done: -670.629311452 Eh
Zero-point correction 0.244765 Eh
Thermal correction to Energy 0.260385 Eh
Thermal correction to Enthalpy 0.261329 Eh
Thermal correction to Gibbs Free Energy 0.198662 Eh
Sum of electronic and zero-point Energies -670.384546 Eh
Sum of electronic and thermal Energies -670.368926 Eh
Sum of electronic and thermal Enthalpies -670.367982 Eh
Sum of electronic and thermal Free Energies -670.430649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2413 2.0109 -0.0231 2.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9565 -76.7155 -89.6472 -4.2693 -13.0896 1.4152

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